2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea

C16H23N3O5 — CID 142099309

IUPAC2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea
SMILESCC1C(C(=O)O)C1C(N)C(=O)O.CCNC(=O)Nc1ccccc1
InChIInChI=1S/C9H12N2O.C7H11NO4/c1-2-10-9(12)11-8-6-4-3-5-7-8;1-2-3(4(2)6(9)10)5(8)7(11)12/h3-7H,2H2,1H3,(H2,10,11,12);2-5H,8H2,1H3,(H,9,10)(H,11,12)
InChIKeyPMPUAOAUNVNEHD-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.19
Rot. Bonds5

About 2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea

2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea (PubChem CID 142099309) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea.

Molecular Properties

Compound Name2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea
PubChem CID142099309
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea
SMILESCC1C(C(=O)O)C1C(N)C(=O)O.CCNC(=O)Nc1ccccc1
InChIInChI=1S/C9H12N2O.C7H11NO4/c1-2-10-9(12)11-8-6-4-3-5-7-8;1-2-3(4(2)6(9)10)5(8)7(11)12/h3-7H,2H2,1H3,(H2,10,11,12);2-5H,8H2,1H3,(H,9,10)(H,11,12)
InChIKeyPMPUAOAUNVNEHD-UHFFFAOYSA-N
XLogP1.19
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3-phenylurea;N-ethylpropan-1-amine
CID 70474820
1-ethyl-3-phenylurea;2-methyl-N-propylpropan-2-amine
CID 70475064
1-(2-ethylbutyl)-3-phenylurea
CID 54410955
N-ethyl-4-(phenylcarbamoylamino)benzamide
CID 17234281
1-(2-chloropropyl)-3-phenylurea
CID 70181020
1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 4647135
(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
1-anilino-3-ethylurea
CID 67472651
1-ethyl-3-(4-ethylphenyl)urea
CID 20721116
2-[[2-(phenylcarbamoylamino)acetyl]amino]propanoic acid
CID 43170816
1-ethyl-3-[3-(propan-2-ylcarbamoylamino)phenyl]urea
CID 47202672
1-methyl-3-phenylurea;propane
CID 142949663

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea?
The IUPAC name of 2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea (CID 142099309) is 2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea.
What is the SMILES notation for 2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea?
The canonical SMILES for 2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea is CC1C(C(=O)O)C1C(N)C(=O)O.CCNC(=O)Nc1ccccc1.
What is the InChIKey of 2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea?
The InChIKey is PMPUAOAUNVNEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O.C7H11NO4/c1-2-10-9(12)11-8-6-4-3-5-7-8;1-2-3(4(2)6(9)10)5(8)7(11)12/h3-7H,2H2,1H3,(H2,10,11,12);2-5H,8H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea?
2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea has a molecular weight of 337.38 g/mol, XLogP of 1.19, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea is sourced from PubChem (CID 142099309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).